N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

C30H27ClF3N7O3S — CID 87800253

About N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 87800253) has the molecular formula C30H27ClF3N7O3S and a molecular weight of 658.11 g/mol. Its IUPAC name is N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
• PubChem CID: 87800253
• Molecular Formula: C30H27ClF3N7O3S
• Molecular Weight: 658.11 g/mol
• Exact Mass: 657.15
• IUPAC Name: N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NCCSCc3cn4c(Cl)cccc4n3)c2COCc2ccccc2)cc1
• InChI: InChI=1S/C30H27ClF3N7O3S/c31-25-7-4-8-26-37-22(15-40(25)26)18-45-14-13-35-29(43)27-24(17-44-16-20-5-2-1-3-6-20)41(39-38-27)23-11-9-21(10-12-23)28(42)36-19-30(32,33)34/h1-12,15H,13-14,16-19H2,(H,35,43)(H,36,42)
• InChIKey: DCYBJUKHPYXJSL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.11
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The IUPAC name of N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 87800253) is N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

What is the SMILES notation for N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The canonical SMILES for N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NCCSCc3cn4c(Cl)cccc4n3)c2COCc2ccccc2)cc1.

What is the InChIKey of N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The InChIKey is DCYBJUKHPYXJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O3S/c31-25-7-4-8-26-37-22(15-40(25)26)18-45-14-13-35-29(43)27-24(17-44-16-20-5-2-1-3-6-20)41(39-38-27)23-11-9-21(10-12-23)28(42)36-19-30(32,33)34/h1-12,15H,13-14,16-19H2,(H,35,43)(H,36,42).

What are the key properties of N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 658.11 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 87800253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).